MassBank Record: MSBNK-RIKEN_IMS-LQA00376
ACCESSION: MSBNK-RIKEN_IMS-LQA00376
RECORD_TITLE: PS(18:0/11,12-EET); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PS(18:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO11P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-22-19-20-24-28-32-41-40(56-41)31-27-23-10-8-6-4-2/h19,22-24,27-28,38-41H,3-18,20-21,25-26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b22-19-,27-23-,28-24-
CH$LINK: INCHIKEY
PDTGPKOJLVEZOS-GZOSKYHJSA-N
CH$LINK: PUBCHEM
CID:134757565
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 826.5239728
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001r-0060600970-ecf6628e2ea2baad8020
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
78.9567 20 36
78.9592 41 74
78.96046 31 56
78.96171 31 56
78.96296 41 74
78.96422 41 74
96.96997 20 36
96.97552 20 36
152.9873 20 36
152.989 41 74
152.9908 51 92
152.9943 61 110
152.996 92 166
152.9978 102 184
152.9995 61 110
153.0013 31 56
153.003 31 56
153.0048 20 36
167.1051 20 36
167.1142 31 56
179.1106 20 36
257.216 20 36
257.2319 21 38
266.0089 21 38
281.2578 21 38
283.2205 21 38
283.2324 21 38
283.2395 20 36
283.2419 21 38
283.2443 62 112
283.2466 125 226
283.249 158 285
283.2514 127 229
283.2538 180 325
283.2561 359 649
283.2585 425 768
283.2609 540 976
283.2632 434 784
283.2656 553 999
283.268 295 533
283.2704 424 766
283.2727 255 461
283.2751 265 479
283.2775 191 345
283.2799 106 191
283.2823 85 154
283.2846 74 134
283.287 21 38
283.2894 11 20
283.2965 11 20
283.7099 11 20
283.717 11 20
284.1117 11 20
285.7097 11 20
319.2119 41 74
319.2144 20 36
319.2169 41 74
319.2194 31 56
319.2219 71 128
319.2244 61 110
319.227 82 148
319.2295 41 74
319.232 133 240
319.2345 51 92
319.2396 31 56
319.2421 20 36
320.2235 21 38
365.2617 21 38
417.9306 21 38
419.2239 20 36
419.2268 62 112
419.2296 72 130
419.2325 187 338
419.2354 52 94
419.2383 103 186
419.2412 165 298
419.2441 124 224
419.247 199 359
419.2499 251 453
419.2528 220 397
419.2556 282 509
419.2585 219 396
419.2614 355 641
419.2643 156 282
419.2672 322 582
419.2701 178 322
419.273 198 358
419.2759 125 226
419.2788 94 170
419.2816 21 38
419.2845 72 130
419.2903 31 56
419.3019 20 36
426.5735 11 20
437.2411 51 92
437.2441 20 36
437.247 31 56
437.25 92 166
437.2529 61 110
437.2559 82 148
437.2589 102 184
437.2618 51 92
437.2647 122 220
437.2677 102 184
437.2706 102 184
437.2736 143 258
437.2766 92 166
437.2795 112 202
437.2824 41 74
437.2854 31 56
437.2913 41 74
437.3001 20 36
455.1978 20 36
455.2039 20 36
455.2099 41 74
455.2159 41 74
455.2189 51 92
455.2219 41 74
455.2249 41 74
455.2279 61 110
455.231 20 36
455.2339 41 74
473.2457 20 36
739.4209 31 56
739.4324 31 56
739.4401 62 112
739.4439 51 92
739.4478 115 208
739.4516 177 320
739.4554 189 341
739.4593 107 193
739.4631 179 323
739.467 160 289
739.4708 235 425
739.4746 201 363
739.4785 279 504
739.4823 351 634
739.4861 323 584
739.49 484 874
739.4938 472 853
739.4976 343 620
739.5015 343 620
739.5053 344 621
739.5092 409 739
739.513 343 620
739.5168 332 600
739.5207 194 350
739.5245 203 367
739.5283 225 406
739.5322 161 291
739.536 75 135
739.5399 107 193
739.5437 42 76
739.5475 32 58
739.5514 21 38
739.5552 22 40
739.559 20 36
740.4725 31 56
740.5302 11 20
740.5378 20 36
745.4684 21 38
770.9152 21 38
826.4289 20 36
826.4532 41 74
826.4573 52 94
826.4654 62 112
826.4694 51 92
826.4735 103 186
826.4775 82 148
826.4816 51 92
826.4857 51 92
826.4897 94 170
826.4938 158 285
826.4978 211 381
826.5019 264 477
826.5059 201 363
826.51 190 343
826.514 138 249
826.5181 346 625
826.5222 222 401
826.5262 360 650
826.5303 361 652
826.5344 341 616
826.5384 298 538
826.5425 255 461
826.5465 276 499
826.5505 201 363
826.5546 276 499
826.5587 201 363
826.5627 53 96
826.5668 148 267
826.5709 85 154
826.5749 117 211
826.579 21 38
826.583 31 56
826.5871 73 132
826.5911 20 36
826.5952 20 36
826.6033 21 38
826.6114 11 20
827.5122 31 56
827.5163 20 36
827.5406 20 36
827.5731 20 36
//